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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Design of Silicide-Strengthened Nb–Si–Cr–(Mo) alloys for additive manufacturing

Three high–intermetallic volume Nb–Si–Cr–(Mo) alloys were designed using CALPHAD modeling with the goal of identifying high–specific strength, oxidation-resistant alloys that can be additively manufactured using powder bed fusion. The silicides Nb 5 Si 3 and Nb 9 Si 2 Cr3 were targeted as the primary strengthening phases, and the addition of Cr promoted the NbCr 2 phase. These alloys were cast and surface-processed with electron beam welding at different speeds to simulate additive manufacturing, and the phases and microstructures of both cast and welded regions were characterized. The weld processing was found to produce fine-grained microstructures in each alloy with fine-scale intermetallics uniformly distributed among a body-centered cubic Nb matrix. Microstructural refinement and hardness were found to increase with weld velocity; one alloy reached its highest hardness of approximately 16 GPa before the brittleness at higher velocities became detrimental. One alloy was found to be qualitatively the least brittle while also attaining a hardness of 13 GPa and was therefore identified as a good candidate for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH9(BrN)3 by Materials Project

CrH6(NBr2)2CrH12(N2Br)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CrH12(N2Br)2 cluster and one CrH6(NBr2)2 cluster. In the CrH12(N2Br)2 cluster, Cr3+ is bonded in an octahedral geometry to four N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Cr–N bond lengths. Both Cr–Br bond lengths are 2.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the CrH6(NBr2)2 cluster, Cr3+ is bonded in an octahedral geometry to two equivalent N3- and four Br1- atoms. Both Cr–N bond lengths are 2.12 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Br bond lengths. N3- is bonded to one Cr3+ and three H1+ atoms to form distorted corner-sharing NCrH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN3O4 by Materials Project

(Cr(NO2)2)2(CrN3O4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and four CrN3O4 clusters. In each Cr(NO2)2 cluster, Cr3+ is bonded in a 6-coordinate geometry to two N+1.67+ and four O2- atoms. There is one shorter (1.61 Å) and one longer (1.83 Å) Cr–N bond length. There are two shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In each CrN3O4 cluster, Cr3+ is bonded in a distorted pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.76–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN3O4 by Materials Project

(CrN3O4)4(Cr(NO2)2)2N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and eight CrN3O4 clusters. In each Cr(NO2)2 cluster, Cr3+ is bonded in a 6-coordinate geometry to two N+1.67+ and four O2- atoms. There is one shorter (1.56 Å) and one longer (1.85 Å) Cr–N bond length. All Cr–O bond lengths are 2.00 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In each CrN3O4 cluster, Cr3+ is bonded in a pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.78–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN4Cl(O2F)2 by Materials Project

Cr(NF)2N2ClO4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ClO4 clusters, and four Cr(NF)2 clusters. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each Cr(NF)2 cluster, Cr3+ is bonded in a distorted see-saw-like geometry to two equivalent N2+ and two equivalent F1- atoms. Both Cr–N bond lengths are 1.91 Å. Both Cr–F bond lengths are 1.79 Å. N2+ is bonded in a single-bond geometry to one Cr3+ atom. F1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS2NO8 by Materials Project

(Cr(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Cr(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Cr(SO4)2 sheet, Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Pb5F19 by Materials Project

Pb5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. In the third Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.09 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.11 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.07 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.10 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.12 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and one Pb2+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cr2(PS4)3 by Materials Project

Cr2Tl3(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.16–4.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two Tl1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two Tl1+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, two Tl1+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Tl1+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Cr3+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2P4Pb3O16 by Materials Project

Cr2Pb3(PO4)4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.50 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2P4Pb3O16 by Materials Project

Cr2Pb3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.75 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Cr4P9O32 by Materials Project

Na7Cr4P9O32 is Esseneite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- atoms. All Na–O bond lengths are 2.57 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All P–O bond lengths are 1.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrO3 by Materials Project

V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.07 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. In the third Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cr3F19 by Materials Project

Sr5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven F1- atoms to form distorted SrF7 pentagonal bipyramids that share corners with two CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and edges with two CrF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sr–F bond distances ranging from 2.41–2.64 Å. In the third Sr2+ site, Sr2+ is bonded to seven F1- atoms to form distorted SrF7 pentagonal bipyramids that share corners with three CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sr–F bond distances ranging from 2.47–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.94 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–3.01 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.37–2.89 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–3.02 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.34–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–3.11 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.88–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share edges with two SrF7 pentagonal bipyramids. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and an edgeedge with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cr–F bond distances ranging from 1.95–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cr–F bond distances ranging from 1.92–2.23 Å. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one SrF7 pentagonal bipyramid. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and one Cr3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-fifth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrP2O7 by Materials Project

LiCrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.55–2.75 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrP2O7 by Materials Project

RbCrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.31 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSb3Pb4O13 by Materials Project

CrPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.04 Å) and three longer (2.07 Å) Cr–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.31 Å) and six longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrNiAg2F7 by Materials Project

CrNiAg2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent CrF6 octahedra, and edges with two equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ag–F bond distances ranging from 2.33–2.94 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.91 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrP2O7 by Materials Project

LiCrP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗